methyl 4-methylsulfonyl-3-oxobutanoate

C6H10O5S — CID 57267147

IUPACmethyl 4-methylsulfonyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(C)(=O)=O
InChIInChI=1S/C6H10O5S/c1-11-6(8)3-5(7)4-12(2,9)10/h3-4H2,1-2H3
InChIKeyURVFUVFEKXMBEG-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.84
Rot. Bonds4

About methyl 4-methylsulfonyl-3-oxobutanoate

methyl 4-methylsulfonyl-3-oxobutanoate (PubChem CID 57267147) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is methyl 4-methylsulfonyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfonyl-3-oxobutanoate
PubChem CID57267147
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Namemethyl 4-methylsulfonyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CS(C)(=O)=O
InChIInChI=1S/C6H10O5S/c1-11-6(8)3-5(7)4-12(2,9)10/h3-4H2,1-2H3
InChIKeyURVFUVFEKXMBEG-UHFFFAOYSA-N
XLogP-0.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonyl-3-oxobutanoate?
The IUPAC name of methyl 4-methylsulfonyl-3-oxobutanoate (CID 57267147) is methyl 4-methylsulfonyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-methylsulfonyl-3-oxobutanoate?
The canonical SMILES for methyl 4-methylsulfonyl-3-oxobutanoate is COC(=O)CC(=O)CS(C)(=O)=O.
What is the InChIKey of methyl 4-methylsulfonyl-3-oxobutanoate?
The InChIKey is URVFUVFEKXMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-11-6(8)3-5(7)4-12(2,9)10/h3-4H2,1-2H3.
What are the key properties of methyl 4-methylsulfonyl-3-oxobutanoate?
methyl 4-methylsulfonyl-3-oxobutanoate has a molecular weight of 194.21 g/mol, XLogP of -0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonyl-3-oxobutanoate is sourced from PubChem (CID 57267147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).